Showing metabocard for cis-10-Nonadecenoic acid (BMDB0109632)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-31 16:40:27 UTC
Update Date2020-05-05 18:38:54 UTC
BMDB IDBMDB0109632
Secondary Accession NumbersNone
Metabolite Identification
Common Namecis-10-Nonadecenoic acid
Description10Z-Nonadecenoic acid, also known as 10Z-nonadecenoate, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review a significant number of articles have been published on 10Z-Nonadecenoic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
10Z-NonadecenoateGenerator
10(Z)-NonadecenoateHMDB
10(Z)-Nonadecenoic acidHMDB
(10Z)-10-Nonadecenoic acidHMDB
(Z)-10-Nonadecenoic acidHMDB
cis-10-Nonadecenoic acidHMDB
Nonadeca-10(Z)-enoic acidHMDB
10-Nonadecenoic acid (19:1n9)HMDB
10-Nonadecenoate (19:1n9)HMDB
FA(19:1(10Z))HMDB
10-Nonadecenoic acidHMDB
10-NonadecenoateHMDB
Nonadeca-10(Z)-enoateGenerator
Chemical FormulaC19H36O2
Average Molecular Weight296.4879
Monoisotopic Molecular Weight296.271530396
IUPAC Name(10Z)-nonadec-10-enoic acid
Traditional Name(10Z)-nonadec-10-enoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCC\C=C/CCCCCCCCC(O)=O
InChI Identifier
InChI=1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h9-10H,2-8,11-18H2,1H3,(H,20,21)/b10-9-
InChI KeyBBOWBNGUEWHNQZ-KTKRTIGZSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentLong-chain fatty acids
Alternative Parents
Substituents
  • Long-chain fatty acid
  • Unsaturated fatty acid
  • Straight chain fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP8.06ALOGPS
logP7.23ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)5.02ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity92 m³·mol⁻¹ChemAxon
Polarizability39.2 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f6x-9540000000-1eb933452e99246ec90eView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0uk9-9551000000-c1badd35ef765a8f70d6View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-IT , negativesplash10-0002-0090000000-2967752d5d1d14615cc1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-0090000000-8cbfa0bf13b0b55d94b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ug1-3590000000-a754ed1c1b5d25a0e297View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000f-9840000000-4822205f2b7bae6724c0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-cfa5c2e05e2814d485d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f6t-1090000000-d5cb943ae3d65bb14a7aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9240000000-e9599a8c1e5f1ae2f9baView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-2190000000-64aeb7b6c2b3d2d6b090View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6s-9650000000-8a9166404c0b82d9f5a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-ac3ab5fc8abdd23adfabView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-e99ebb24cd572d390238View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-1090000000-f28d1258598b5e893ddeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9120000000-526daf3f27ff45558250View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Adipose Tissue
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Adipose TissueDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Adipose TissueDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Adipose TissueDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Adipose TissueDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0013622
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029599
KNApSAcK IDNot Available
Chemspider ID4471938
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5312513
PDB IDNot Available
ChEBI ID83051
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available